CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15596_t0 (5000)

Formula C₁₅H₁₆O₉

MW 340.29

InChIKey SVOZVFTXNDIEBH-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.5426

PSA 139.59

MR 80.1424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.58144

PM7_Total_Energy_ev -4715.40439

PM7_Electronic_Energy_ev -32609.97214

PM7_Dipole_Debye 3.50806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 340.91

PM7_COSMO_Volue_cubic_ang 381.23

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.4588816805404754

OPENEYE_Name (3~{S})-4-[4-[(~{E})-2-carboxyvinyl]-2,6-dimethoxy-phenoxy]-3-hydroxy-4-oxo-butanoic acid

SMILES c1c(cc(c(c1OC)OC(=O)C(CC(=O)O)O)OC)C=CC(=O)O

Canonical_SMILES COc1cc(/C=C/C(=O)O)cc(c1OC(=O)[C@H](CC(=O)O)O)OC

InChI 1/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1

AuxInfo 1/1/N:12,13,7,8,1,2,14,3,15,4,5,9,10,6,11,21,16,19,17,20,18,23,24,22/E:(1,2)(5,6)(10,11)(17,18)(19,20)(22,23)/F:12,13,7,8,1,2,14,3,15,4,5,9,10,6,11,21,19,16,20,17,18,23,24,22/E:(1,2)(5,6)(10,11)(22,23)/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;s10;s11s14;d9;d10;d11;s9;s10;s15;s6s11;s4s12;s5s13;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-.866,6.5104,0;-.866,3.5104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,5.5104,0;-.866,4.5104,0;0,-3,0;0,7.0104,0;-1.7321,3.0104,0;1.7321,-3,0;-1.7321,7.0104,0;-1.866,4.5104,0;0,3.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;1.7321,-3.5,0;-1.7321,7.5104,0;-2.116,4.0774,0;

Duplicates ChEBI15596_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t0.sdf

Formula	C₁₅H₁₆O₉
MW	340.29
InChIKey	SVOZVFTXNDIEBH-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.5426
PSA	139.59
MR	80.1424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.58144
PM7_Total_Energy_ev	-4715.40439
PM7_Electronic_Energy_ev	-32609.97214
PM7_Dipole_Debye	3.50806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	340.91
PM7_COSMO_Volue_cubic_ang	381.23
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.4588816805404754
OPENEYE_Name	(3~{S})-4-[4-[(~{E})-2-carboxyvinyl]-2,6-dimethoxy-phenoxy]-3-hydroxy-4-oxo-butanoic acid
SMILES	c1c(cc(c(c1OC)OC(=O)C(CC(=O)O)O)OC)C=CC(=O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O)cc(c1OC(=O)[C@H](CC(=O)O)O)OC
InChI	1/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1
AuxInfo	1/1/N:12,13,7,8,1,2,14,3,15,4,5,9,10,6,11,21,16,19,17,20,18,23,24,22/E:(1,2)(5,6)(10,11)(17,18)(19,20)(22,23)/F:12,13,7,8,1,2,14,3,15,4,5,9,10,6,11,21,19,16,20,17,18,23,24,22/E:(1,2)(5,6)(10,11)(22,23)/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;s10;s11s14;d9;d10;d11;s9;s10;s15;s6s11;s4s12;s5s13;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-.866,6.5104,0;-.866,3.5104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,5.5104,0;-.866,4.5104,0;0,-3,0;0,7.0104,0;-1.7321,3.0104,0;1.7321,-3,0;-1.7321,7.0104,0;-1.866,4.5104,0;0,3.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;1.7321,-3.5,0;-1.7321,7.5104,0;-2.116,4.0774,0;
Duplicates	ChEBI15596_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t0.sdf